Quantum spin Hall insulators in functionalized arsenene (AsX, X = F, OH and CH3) monolayers with pronounced light...

The search for new two-dimensional topological insulators (2D-TIs) with large band gaps is of great interest and importance. Our first-principles calculations predicted three candidates for 2D-TIs, arsenene functionalized with F, OH and CH3 groups (AsX, X = F, OH and CH3), which preserved large bulk band gaps from 100 to 160 meV (up to 260 meV) derived from the spin-orbit coupling (SOC) within the px,y orbitals. This picture is similar to what was reported for an AsH monolayer with a band gap of 193 meV. Ab initio molecular dynamic (AIMD) simulations demonstrated the thermal stabilities of the AsX monolayers even at 500 K. The nontrivial topological phase was confirmed by the topological invariant Z2 and topological edge state. The topological electronic bandgap of the AsF monolayer can be effectively modulated by biaxial tensile strain and vertical external electric field. In addition, pronounced light absorption in the near-infrared and visible range of the solar spectrum was expected for the AsX (X = H, F) monolayers from the adsorption peaks at 0.45-1.6 eV, which is attractive for light harvesting. The nontrivial quantum spin Hall (QSH) insulators AsX could be promising candidates for practical room-temperature applications in dissipationless transport devices and photovoltaics.